GENERAL INFO

Title: 000289587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -857.718849876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4180 0.1655 3.2124 3.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6035 -111.2575 -106.3877 -3.5131 1.3266 4.0196

JOB |

Energies

Energy Value Units
SCF Done: -857.718793383 Eh
Zero-point correction 0.239371 Eh
Thermal correction to Energy 0.254601 Eh
Thermal correction to Enthalpy 0.255545 Eh
Thermal correction to Gibbs Free Energy 0.195232 Eh
Sum of electronic and zero-point Energies -857.479422 Eh
Sum of electronic and thermal Energies -857.464192 Eh
Sum of electronic and thermal Enthalpies -857.463248 Eh
Sum of electronic and thermal Free Energies -857.523561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 0.9894 3.0690 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3173 -113.4039 -104.7116 -2.2925 0.9841 -1.3894

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